2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H21FN2 — CID 43460424

IUPAC2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(F)cc1)Cc1ccccc1N
InChIInChI=1S/C17H21FN2/c1-13(2)20(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)19/h3-10,13H,11-12,19H2,1-2H3
InChIKeyCCMQQPUOZDLJAE-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.82
Rot. Bonds5

About 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 43460424) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID43460424
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(F)cc1)Cc1ccccc1N
InChIInChI=1S/C17H21FN2/c1-13(2)20(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)19/h3-10,13H,11-12,19H2,1-2H3
InChIKeyCCMQQPUOZDLJAE-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460476
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
3-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
2-[[(5-bromothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460471
2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460472
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
2-[[propan-2-yl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 54957910
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
2-[[benzyl(propan-2-yl)amino]methyl]pyridin-3-amine
CID 104739694
2-[(2-aminophenyl)methyl-propan-2-ylamino]-N-methylacetamide
CID 43460418
2-[[methyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 43458561

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 43460424) is 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(F)cc1)Cc1ccccc1N.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is CCMQQPUOZDLJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-13(2)20(11-14-7-9-16(18)10-8-14)12-15-5-3-4-6-17(15)19/h3-10,13H,11-12,19H2,1-2H3.
What are the key properties of 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 272.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 43460424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).